T. Cheng

发表

Correction to Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion

Tao Cheng, Huai Sun, Andrés Jaramillo-Botero, 2014 .

Highly Selective Electrocatalytic Reduction of CO2 into Methane on Cu-Bi Nanoalloys.

W. Goddard, Lina Wu, Yongfeng Hu, 2020, The journal of physical chemistry letters.

Ultrahigh Mass Activity for Carbon Dioxide Reduction Enabled by Gold-Iron Core-Shell Nanoparticles.

Yongfeng Hu, Kun Sun, Tao Cheng, 2017, Journal of the American Chemical Society.

One force field for predicting multiple thermodynamic properties of liquid and vapor ethylene oxide

Tao Cheng, Huai Sun, Xiaofeng Li, 2008 .

Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0.

W. Goddard, Hai Xiao, T. Cheng, 2015, The journal of physical chemistry letters.

Intramolecular Energy and Electron Transfer within a Diazaperopyrenium-Based Cyclophane.

Ryan M. Young, J. F. Stoddart, W. Goddard, 2017, Journal of the American Chemical Society.

Initial decomposition reaction of di-tetrazine-tetroxide (DTTO) from quantum molecular dynamics: implications for a promising energetic material

W. Goddard, X. Ju, C. Ye, 2015 .

First-principles–based reaction kinetics from reactive molecular dynamics simulations: Application to hydrogen peroxide decomposition

W. Goddard, T. Cheng, Julius J Oppenheim, 2018, Proceedings of the National Academy of Sciences.

Electrochemical CO Reduction Builds Solvent Water into Oxygenate Products.

W. Goddard, Yanwei Lum, J. Ager, 2018, Journal of the American Chemical Society.

Reaction intermediates during operando electrocatalysis identified from full solvent quantum mechanics molecular dynamics

W. Goddard, A. Fortunelli, T. Cheng, 2019, Proceedings of the National Academy of Sciences.

Sulfur-doped graphene anchoring of ultrafine Au25 nanoclusters for electrocatalysis

W. Goddard, P. Yang, Mufang Li, 2021, Nano Research.

A Highly Active Star Decahedron Cu Nanocatalyst for Hydrocarbon Production at Low Overpotentials

W. Goddard, H. Fei, X. Duan, 2018, Advanced materials.

Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing Performance.

W. Goddard, Hai Xiao, T. Cheng, 2017, Journal of the American Chemical Society.

Subsurface oxide plays a critical role in CO2 activation by Cu(111) surfaces to form chemisorbed CO2, the first step in reduction of CO2

W. Goddard, E. Crumlin, M. Favaro, 2017, Proceedings of the National Academy of Sciences.

Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water.

W. Goddard, Hai Xiao, T. Cheng, 2016, Journal of the American Chemical Society.

Formation of carbon–nitrogen bonds in carbon monoxide electrolysis

W. Goddard, Jun‐Jie Zhu, Jing-Jing Lv, 2019, Nature Chemistry.

Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH.

W. Goddard, T. Cheng, B. Merinov, 2018, Journal of the American Chemical Society.

Compressed Intermetallic PdCu for Enhanced Electrocatalysis

W. Goddard, Xiaoqing Pan, Yu Huang, 2020 .

Adsorption of Ethanol Vapor on Mica Surface under Different Relative Humidities: A Molecular Simulation Study

Huai Sun, T. Cheng, 2012 .

Selective CO2 Electrochemical Reduction Enabled by a Tricomponent Copolymer Modifier on a Copper Surface.

R. Grubbs, Aidan Q. Fenwick, J. Ko, 2021, Journal of the American Chemical Society.

Determining the hydronium pKα at platinum surfaces and the effect on pH-dependent hydrogen evolution reaction kinetics

W. Goddard, X. Duan, Yu Huang, 2022, Proceedings of the National Academy of Sciences of the United States of America.

Surface Ligand Promotion of Carbon Dioxide Reduction through Stabilizing Chemisorbed Reactive Intermediates.

W. Goddard, Lina Wu, Zhaohua Jiang, 2018, The journal of physical chemistry letters.

Approaching 100% Selectivity at Low Potential on Ag for Electrochemical CO2 Reduction to CO Using a Surface Additive

F. Toma, W. Goddard, Chenhui Zhu, 2021, ACS Catalysis.

Predicted Structures of the Active Sites Responsible for the Improved Reduction of Carbon Dioxide by Gold Nanoparticles.

Tao Cheng, Hai Xiao, William A Goddard, 2017, The journal of physical chemistry letters.

Molecular Russian dolls

Jordan N. Nelson, J. F. Stoddart, W. Goddard, 2018, Nature Communications.

Atomistic explanation of shear-induced amorphous band formation in boron carbide.

W. Goddard, Q. An, T. Cheng, 2014, Physical review letters.

Discrete Dimers of Redox-Active and Fluorescent Perylene Diimide-Based Rigid Isosceles Triangles in the Solid State.

Hasmukh A. Patel, J. F. Stoddart, W. Goddard, 2018, Journal of the American Chemical Society.

Neighboring Component Effect in a Tri-stable [2]Rotaxane.

J. F. Stoddart, W. Goddard, Junling Sun, 2018, Journal of the American Chemical Society.

Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes.

J. C. Barnes, J. F. Stoddart, W. Goddard, 2016, Journal of the American Chemical Society.

Size-Matched Radical Multivalency.

J. F. Stoddart, W. Goddard, M. Wasielewski, 2017, Journal of the American Chemical Society.

Molecular engineering of microporous crystals: (IV) Crystallization process of microporous aluminophosphate AlPO4-11

Jihong Yu, F. Deng, Huai Sun, 2012 .

Single-atom tailoring of platinum nanocatalysts for high-performance multifunctional electrocatalysis

W. Goddard, Xiaoqing Pan, H. Fei, 2019, Nature Catalysis.

Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction

Qinghua Zhang, L. Gu, W. Goddard, 2016, Science.

Prediction of the mutual solubility of water and dipropylene glycol dimethyl ether using molecular dynamics simulation

Huai Sun, T. Cheng, J. Dai, 2012 .

Dramatic differences in carbon dioxide adsorption and initial steps of reduction between silver and copper

W. Goddard, E. Crumlin, J. Yano, 2019, Nature Communications.

Highly active and stable stepped Cu surface for enhanced electrochemical CO2 reduction to C2H4

W. Goddard, Hyuck-Mo Lee, Xiaoqing Pan, 2020, Nature Catalysis.

Cu metal embedded in oxidized matrix catalyst to promote CO2 activation and CO dimerization for electrochemical reduction of CO2

W. Goddard, Yuanyue Liu, Hai Xiao, 2017, Proceedings of the National Academy of Sciences.

Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K

W. Goddard, Hai Xiao, T. Cheng, 2017, Proceedings of the National Academy of Sciences.

Atomistic Mechanisms Underlying Selectivities in C(1) and C(2) Products from Electrochemical Reduction of CO on Cu(111).

W. Goddard, Hai Xiao, T. Cheng, 2017, Journal of the American Chemical Society.

Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111).

Ravishankar Sundararaman, Tao Cheng, Hai Xiao, 2016, Journal of the American Chemical Society.

Deformation Induced Solid−Solid Phase Transitions in Gamma Boron

W. Goddard, Hai Xiao, Q. An, 2014 .

Reaction mechanism from quantum molecular dynamics for the initial thermal decomposition of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N), promising green energetic materials

W. Goddard, X. Ju, C. Ye, 2015 .

Quantum Mechanics Reactive Dynamics Study of Solid Li-Electrode/Li6PS5Cl-Electrolyte Interface

W. Goddard, T. Cheng, S. Morozov, 2017 .

Reaction Mechanisms and Sensitivity for Silicon Nitrocarbamate and Related Systems from Quantum Mechanics Reaction Dynamics

W. Goddard, F. Huang, S. Zybin, 2018 .

Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate Crystals from Quantum Mechanics

W. Goddard, Hai Xiao, Q. An, 2014 .

Anisotropic Impact Sensitivity and Shock Induced Plasticity of TKX-50 (Dihydroxylammonium 5,5′-bis(tetrazole)-,1′-diolate) Single Crystals: From Large-Scale Molecular Dynamics Simulations

W. Goddard, Q. An, S. Zybin, 2015 .

Annealing kinetics of electrodeposited lithium dendrites.

W. Goddard, A. Aryanfar, M. Hoffmann, 2015, The Journal of chemical physics.

Atomistic Explanation of the Dramatically Improved Oxygen Reduction Reaction of Jagged Platinum Nanowires, 50 times better than Pt.

Yalu Chen, T. Cheng, W. Goddard III, 2020, Journal of the American Chemical Society.

Predicted detonation properties at the Chapman-Jouguet state for proposed energetic materials (MTO and MTO3N) from combined ReaxFF and quantum mechanics reactive dynamics.

W. Goddard, F. Huang, A. Jaramillo-Botero, 2018, Physical chemistry chemical physics : PCCP.

Initial Decomposition Reactions of Bicyclo-HMX [BCHMX or cis-1,3,4,6-Tetranitrooctahydroimidazo-[4,5-d]imidazole] from Quantum Molecular Dynamics Simulations

W. Goddard, X. Ju, C. Ye, 2015 .

Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells.

W. Goddard, Hai Xiao, Q. An, 2017, Physical chemistry chemical physics : PCCP.

Doping and temperature-dependent UV-Vis optical constants of cubic SrTiO3: a combined spectroscopic ellipsometry and first-principles study

Jia-yue Yang, Linhua Liu, T. Cheng, 2021, Optical Materials Express.

Epitaxial growth of cobalt oxide phases on Ru(0001) for spintronic device applications

J. Bird, P. Dowben, J. Nathawat, 2017 .

Identifying Active Sites for CO2 Reduction on Dealloyed Gold Surfaces by Combining Machine Learning with Multiscale Simulations.

W. Goddard, Yalu Chen, Yufeng Huang, 2019, Journal of the American Chemical Society.

Identification of the Selective Sites for Electrochemical Reduction of CO to C2+ Products on Copper Nanoparticles by Combining Reactive Force Fields, Density Functional Theory, and Machine Learning

Lin-wang Wang, W. Goddard, Yalu Chen, 2018, ACS Energy Letters.

Electrocatalysis at Organic-Metal Interfaces: Identification of Structure-Reactivity Relationships for CO2 Reduction at Modified Cu Surfaces.

F. Toma, W. Goddard, F. Toste, 2019, Journal of the American Chemical Society.

First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces

W. Goddard, Q. An, A. Jaramillo-Botero, 2018, Proceedings of the National Academy of Sciences.

Ultrafine jagged platinum nanowires enable high platinum mass activity for the oxygen reduction reaction

Qinghua Zhang, L. Gu, W. Goddard, 2016 .

On the accuracy of predicting shear viscosity of molecular liquids using the periodic perturbation method.

Tao Cheng, Huai Sun, Lifeng Zhao, 2008, The Journal of chemical physics.

Graphitization of low-density amorphous carbon for electrocatalysis electrodes from ReaxFF reactive dynamics

W. Goddard, Zhengtang Luo, Qing Zhang, 2021 .

In Silico Optimization of Organic–Inorganic Hybrid Perovskites for Photocatalytic Hydrogen Evolution Reaction in Acidic Solution

W. Goddard, Youyong Li, Hai Xiao, 2018, The Journal of Physical Chemistry C.

Molecular Russian dolls

Jordan N. Nelson, W. Goddard, M. Wasielewski, 2018, Nature Communications.

Autobifunctional Mechanism of Jagged Pt Nanowires for Hydrogen Evolution Kinetics via End-to-End Simulation.

Geun Ho Gu, W. Goddard, X. Duan, 2021, Journal of the American Chemical Society.

Bulk Properties of Amorphous Lithium Dendrites

W. Goddard, A. Aryanfar, T. Cheng, 2017 .

Rescaling of metal oxide nanocrystals for energy storage having high capacitance and energy density with robust cycle life

W. Goddard, D. Milliron, Hyung Mo Jeong, 2015, Proceedings of the National Academy of Sciences.

Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells.

W. Goddard, Hai Xiao, Q. An, 2017, Physical chemistry chemical physics : PCCP.

Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH.

W. Goddard, T. Cheng, B. Merinov, 2018, Journal of the American Chemical Society.

Lithium Dendrite Inhibition on Post-Charge Anode Surface: The Kinetics Role

W. Goddard, A. Aryanfar, M. Hoffmann, 2015 .

Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water.

W. Goddard, Hai Xiao, T. Cheng, 2016, Journal of the American Chemical Society.

Subsurface oxide plays a critical role in CO2 activation by Cu(111) surfaces to form chemisorbed CO2, the first step in reduction of CO2

W. Goddard, E. Crumlin, M. Favaro, 2017, Proceedings of the National Academy of Sciences.

Nucleation of Graphene Layers on Magnetic Oxides: Co3O4(111) and Cr2O3(0001) from Theory and Experiment.

W. Goddard, Yuan Cao, J. Kelber, 2017, The journal of physical chemistry letters.

Direct growth of graphene on dielectric substrates: Epitaxy at incommensurate and reactive interfaces

W. Goddard, Yuanyue Liu, J. Kelber, 2016, 2016 13th IEEE International Conference on Solid-State and Integrated Circuit Technology (ICSICT).